vasp_tools/sd_rot.patch

   1 diff -Nur vasp.4.6/dyna.F vasp.4.6-ct/dyna.F
   2 --- vasp.4.6/dyna.F     2009-07-22 15:12:20.032980043 +0200
   3 +++ vasp.4.6-ct/dyna.F  2009-09-18 08:32:08.666016928 +0200
   4 @@ -1164,6 +1164,83 @@
   5
   6  !*********************************************************************
   7  !
   8 +! subroutine to transform vectors into the rotated constraints system
   9 +!
  10 +!*********************************************************************
  11 +
  12 +      SUBROUTINE SD_ROT(T_INFO,VEC,DIR,NI)
  13 +      USE poscar
  14 +      IMPLICIT NONE
  15 +
  16 +      TYPE (type_info)   T_INFO
  17 +      REAL(q)            VEC(3),TMP(3)
  18 +      CHARACTER*1        DIR
  19 +
  20 +      INTEGER            M,NI
  21 +
  22 +      IF((.NOT. T_INFO%LSFOR(1,NI)).OR. &
  23 +     &   (.NOT. T_INFO%LSFOR(2,NI)).OR. &
  24 +     &   (.NOT. T_INFO%LSFOR(3,NI))) THEN
  25 +         IF (DIR=='F') THEN
  26 +            IF (T_INFO%SD_ROT_Z/=0._q) THEN
  27 +               DO M=1,3
  28 +                  TMP(M)=VEC(M)
  29 +               ENDDO
  30 +               VEC(1)=COS(T_INFO%SD_ROT_Z)*TMP(1)- &
  31 +     &                SIN(T_INFO%SD_ROT_Z)*TMP(2)
  32 +               VEC(2)=SIN(T_INFO%SD_ROT_Z)*TMP(1)+ &
  33 +     &                COS(T_INFO%SD_ROT_Z)*TMP(2)
  34 +               WRITE(*,*) 'SD rotate DEBUG (Z^-1): ',NI
  35 +               WRITE(*,*) '  F: ', TMP(1),' ',TMP(2),' ',TMP(3)
  36 +               WRITE(*,*) ' to: ',VEC(1),' ',VEC(2),' ',VEC(3)
  37 +            ENDIF
  38 +            IF (T_INFO%SD_ROT_X/=0._q) THEN
  39 +               DO M=1,3
  40 +                  TMP(M)=VEC(M)
  41 +               ENDDO
  42 +               VEC(2)=COS(T_INFO%SD_ROT_X)*TMP(2)- &
  43 +     &                SIN(T_INFO%SD_ROT_X)*TMP(3)
  44 +               VEC(3)=SIN(T_INFO%SD_ROT_X)*TMP(2)+ &
  45 +     &                COS(T_INFO%SD_ROT_X)*TMP(3)
  46 +               WRITE(*,*) 'SD rotate DEBUG (X^-1): ',NI
  47 +               WRITE(*,*) '  F: ', TMP(1),' ',TMP(2),' ',TMP(3)
  48 +               WRITE(*,*) ' to: ',VEC(1),' ',VEC(2),' ',VEC(3)
  49 +            ENDIF
  50 +         ELSE
  51 +            IF (T_INFO%SD_ROT_X/=0._q) THEN
  52 +               DO M=1,3
  53 +                  TMP(M)=VEC(M)
  54 +               ENDDO
  55 +               VEC(2)=COS(-T_INFO%SD_ROT_X)*TMP(2)- &
  56 +     &                SIN(-T_INFO%SD_ROT_X)*TMP(3)
  57 +               VEC(3)=SIN(-T_INFO%SD_ROT_X)*TMP(2)+ &
  58 +     &                COS(-T_INFO%SD_ROT_X)*TMP(3)
  59 +               WRITE(*,*) 'SD rotate DEBUG (X): ',NI
  60 +               WRITE(*,*) '  B: ', TMP(1),' ',TMP(2),' ',TMP(3)
  61 +               WRITE(*,*) ' to: ',VEC(1),' ',VEC(2),' ',VEC(3)
  62 +            ENDIF
  63 +            IF (T_INFO%SD_ROT_Z/=0._q) THEN
  64 +               DO M=1,3
  65 +                  TMP(M)=VEC(M)
  66 +               ENDDO
  67 +               VEC(1)=COS(-T_INFO%SD_ROT_Z)*TMP(1)- &
  68 +     &                SIN(-T_INFO%SD_ROT_Z)*TMP(2)
  69 +               VEC(2)=SIN(-T_INFO%SD_ROT_Z)*TMP(1)+ &
  70 +     &                COS(-T_INFO%SD_ROT_Z)*TMP(2)
  71 +               WRITE(*,*) 'SD rotate DEBUG (Z): ',NI
  72 +               WRITE(*,*) '  B: ', TMP(1),' ',TMP(2),' ',TMP(3)
  73 +               WRITE(*,*) ' to: ',VEC(1),' ',VEC(2),' ',VEC(3)
  74 +            ENDIF
  75 +         ENDIF
  76 +      ENDIF
  77 +
  78 +      RETURN
  79 +
  80 +      END
  81 +
  82 +
  83 +!*********************************************************************
  84 +!
  85  ! subroutine to set selected force components to zero
  86  !
  87  !*********************************************************************
  88 @@ -1184,19 +1261,44 @@
  89        IF (T_INFO%LSDYN) THEN
  90  !-----Selective dynamics here ... :
  91           DO NI=1,T_INFO%NIONS
  92 +!-----transformed selective dynamics
  93 +            IF(T_INFO%SD_ROT) THEN
  94 +               DO M=1,3
  95 +                  VTMP(M)=VEL(M,NI)
  96 +               ENDDO
  97 +               CALL SD_ROT(T_INFO,VTMP,'F',NI)
  98 +               DO M=1,3
  99 +                  VEL(M,NI)=VTMP(M)
 100 +               ENDDO
 101 +            ENDIF
 102  !-----reset the velocities of the selected coordinates ...
 103              DO M=1,3
 104                 IF (.NOT.T_INFO%LSFOR(M,NI)) VEL(M,NI)=0._q
 105              ENDDO
 106 +!-----transform back to direct coordinates
 107 +            IF(T_INFO%SD_ROT) THEN
 108 +               DO M=1,3
 109 +                  VTMP(M)=VEL(M,NI)
 110 +               ENDDO
 111 +               CALL SD_ROT(T_INFO,VTMP,'B',NI)
 112 +               DO M=1,3
 113 +                  VEL(M,NI)=VTMP(M)
 114 +               ENDDO
 115 +            ENDIF
 116  !-----and reset the selected force coordinates (warning: forces are
 117  !     given in cartesian, selection is made in direct coordinates!):
 118              DO M=1,3
 119                VTMP(M)=TIFOR(M,NI)
 120              ENDDO
 121              CALL KARDIR(1,VTMP,LATT_CUR%B)
 122 +!-----transformed selective dynamics
 123 +            IF(T_INFO%SD_ROT) CALL SD_ROT(T_INFO,VTMP,'F',NI)
 124 +!-----the actual reset
 125              DO M=1,3
 126                IF (.NOT.T_INFO%LSFOR(M,NI)) VTMP(M)=0._q
 127              ENDDO
 128 +!-----transform back to direct coordinates
 129 +            IF(T_INFO%SD_ROT) CALL SD_ROT(T_INFO,VTMP,'B',NI)
 130              CALL DIRKAR(1,VTMP,LATT_CUR%A)
 131              DO M=1,3
 132                TIFOR(M,NI)=VTMP(M)
 133 @@ -1222,10 +1324,30 @@
 134        IF (T_INFO%LSDYN) THEN
 135  !-----Selective dynamics here ... :
 136           DO NI=1,T_INFO%NIONS
 137 +!-----transformed selective dynamics
 138 +            IF(T_INFO%SD_ROT) THEN
 139 +               DO M=1,3
 140 +                  VTMP(M)=VEL(M,NI)
 141 +               ENDDO
 142 +               CALL SD_ROT(T_INFO,VTMP,'F',NI)
 143 +               DO M=1,3
 144 +                  VEL(M,NI)=VTMP(M)
 145 +               ENDDO
 146 +            ENDIF
 147  !-----reset the velocities of the selected coordinates ...
 148              DO M=1,3
 149                 IF (.NOT.T_INFO%LSFOR(M,NI)) VEL(M,NI)=0._q
 150              ENDDO
 151 +!-----transform back to direct coordinates
 152 +            IF(T_INFO%SD_ROT) THEN
 153 +               DO M=1,3
 154 +                  VTMP(M)=VEL(M,NI)
 155 +               ENDDO
 156 +               CALL SD_ROT(T_INFO,VTMP,'B',NI)
 157 +               DO M=1,3
 158 +                  VEL(M,NI)=VTMP(M)
 159 +               ENDDO
 160 +            ENDIF
 161           ENDDO
 162        ENDIF
 163        END SUBROUTINE
 164 diff -Nur vasp.4.6/main.F vasp.4.6-ct/main.F
 165 --- vasp.4.6/main.F     2009-07-22 15:12:20.044978904 +0200
 166 +++ vasp.4.6-ct/main.F  2009-09-18 08:55:20.595465366 +0200
 167 @@ -1929,7 +1929,8 @@
 168           ! write header
 169           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 170          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 171 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 172 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 173 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 174           io_end
 175           ! write AE charge density
 176           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 177 @@ -1951,7 +1952,8 @@
 178           ! write header
 179           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 180          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 181 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 182 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 183 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 184           io_end
 185           ! write AE core charge density
 186           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 187 @@ -3478,7 +3480,7 @@
 188       io_begin
 189
 190        CALL OUTPOS(13,.TRUE.,T_INFO%SZNAM2,LATT_CUR%SCALE,DYN%AC,T_INFO%NTYP,T_INFO%NITYP,T_INFO%LSDYN, &
 191 -     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR )
 192 +     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 193        CALL OUTPOS_TRAIL(13,IO%LOPEN, LATT_CUR, T_INFO, DYN)
 194
 195       io_end
 196 @@ -3489,7 +3491,7 @@
 197
 198        io_begin
 199        CALL OUTPOS(70,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 200 -     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR)
 201 +     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 202        io_end
 203
 204        DO ISP=1,WDES%NCDIJ
 205 @@ -3828,7 +3830,7 @@
 206           REWIND 18
 207           ! since t
 208           CALL OUTPOS(18,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 209 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 210 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 211           io_end
 212  ! if you uncomment the following lines the pseudo core charge density
 213  ! is added to the pseudo charge density
 214 @@ -3855,7 +3857,7 @@
 215           IF (IO%LOPEN) OPEN(IO%IUVTOT,FILE='LOCPOT',STATUS='UNKNOWN')
 216           REWIND IO%IUVTOT
 217           CALL OUTPOS(IO%IUVTOT,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 218 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 219 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 220           io_end
 221  ! comment out the following line to add  exchange correlation
 222           INFO%LEXCHG=-1
 223 @@ -3936,7 +3938,8 @@
 224           ! write header
 225           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 226          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 227 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 228 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 229 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 230           io_end
 231           ! write AE charge density
 232           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 233 @@ -3959,7 +3962,7 @@
 234        io_begin
 235        OPEN(UNIT=53,FILE='ELFCAR',STATUS='UNKNOWN')
 236        CALL OUTPOS(53,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 237 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 238 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 239        io_end
 240
 241        DO ISP=1,WDES%NCDIJ
 242 diff -Nur vasp.4.6/main.f90 vasp.4.6-ct/main.f90
 243 --- vasp.4.6/main.f90   2009-07-22 15:14:38.603841627 +0200
 244 +++ vasp.4.6-ct/main.f90        2009-09-18 08:55:22.638156662 +0200
 245 @@ -1830,7 +1830,8 @@
 246           ! write header
 247           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 248          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 249 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 250 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 251 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 252
 253           ! write AE charge density
 254           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 255 @@ -1852,7 +1853,8 @@
 256           ! write header
 257           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 258          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 259 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 260 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 261 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 262
 263           ! write AE core charge density
 264           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 265 @@ -3369,7 +3371,7 @@
 266
 267
 268        CALL OUTPOS(13,.TRUE.,T_INFO%SZNAM2,LATT_CUR%SCALE,DYN%AC,T_INFO%NTYP,T_INFO%NITYP,T_INFO%LSDYN, &
 269 -     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR )
 270 +     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 271        CALL OUTPOS_TRAIL(13,IO%LOPEN, LATT_CUR, T_INFO, DYN)
 272
 273
 274 @@ -3380,7 +3382,7 @@
 275
 276
 277        CALL OUTPOS(70,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 278 -     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR)
 279 +     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 280
 281
 282        DO ISP=1,WDES%NCDIJ
 283 @@ -3712,7 +3714,7 @@
 284           REWIND 18
 285           ! since t
 286           CALL OUTPOS(18,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 287 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 288 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 289
 290  ! if you uncomment the following lines the pseudo core charge density
 291  ! is added to the pseudo charge density
 292 @@ -3739,7 +3741,7 @@
 293           IF (IO%LOPEN) OPEN(IO%IUVTOT,FILE='LOCPOT',STATUS='UNKNOWN')
 294           REWIND IO%IUVTOT
 295           CALL OUTPOS(IO%IUVTOT,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 296 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 297 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 298
 299  ! comment out the following line to add  exchange correlation
 300           INFO%LEXCHG=-1
 301 @@ -3820,7 +3822,8 @@
 302           ! write header
 303           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 304          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 305 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 306 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 307 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 308
 309           ! write AE charge density
 310           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 311 @@ -3843,7 +3846,7 @@
 312
 313        OPEN(UNIT=53,FILE='ELFCAR',STATUS='UNKNOWN')
 314        CALL OUTPOS(53,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 315 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 316 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 317
 318
 319        DO ISP=1,WDES%NCDIJ
 320 diff -Nur vasp.4.6/poscar.F vasp.4.6-ct/poscar.F
 321 --- vasp.4.6/poscar.F   2009-07-22 15:12:20.052978145 +0200
 322 +++ vasp.4.6-ct/poscar.F        2009-09-18 09:17:37.370283715 +0200
 323 @@ -181,6 +181,7 @@
 324        INTEGER I,NT,NI,NSCALE
 325        REAL(q) SCALEX,SCALEY,SCALEZ
 326        REAL(q) POTIMR
 327 +      REAL(q),PARAMETER :: PI=3.1415926536_q
 328
 329        OPEN(UNIT=15,FILE=DIR_APP(1:DIR_LEN)//'POSCAR',STATUS='OLD')
 330
 331 @@ -269,6 +270,25 @@
 332        ENDIF
 333
 334        READ(15,'(A1)') CSEL
 335 +      T_INFO%SD_ROT=.FALSE.
 336 +      IF ((CSEL=='T').OR.(CSEL=='t').OR. &
 337 +     &    (CSEL=='R').OR.(CSEL=='r')) THEN
 338 +!-----transformed/rotated selective dynamics switched on
 339 +!-----read in rotation angles
 340 +         T_INFO%SD_ROT=.TRUE.
 341 +         T_INFO%SD_ROT_Z=0._q
 342 +         T_INFO%SD_ROT_X=0._q
 343 +         READ(15,*,ERR=400,END=400) T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X
 344 +!-----print some info and convert to rad
 345 +         WRITE(IU6,*) ' rotated selective dynamics:'
 346 +         WRITE(IU6,*) '   Z: ', T_INFO%SD_ROT_Z
 347 +         WRITE(IU6,*) '  rX: ', T_INFO%SD_ROT_X
 348 +         T_INFO%SD_ROT_Z=PI*T_INFO%SD_ROT_Z/180.0
 349 +         T_INFO%SD_ROT_X=PI*T_INFO%SD_ROT_X/180.0
 350 +!-----switch on selective dynamics for further processing
 351 +         CSEL='s'
 352 +      ENDIF
 353 +
 354        T_INFO%LSDYN=((CSEL=='S').OR.(CSEL=='s'))
 355        IF (T_INFO%LSDYN) READ(15,'(A1)') CSEL
 356        IF (CSEL=='K'.OR.CSEL=='k'.OR. &
 357 @@ -538,17 +558,19 @@
 358  !***********************************************************************
 359
 360        SUBROUTINE OUTPOS(IU,LLONG,SZNAM,SCALE,A,NTYP,NITYP,LSDYN, &
 361 -     &                  NIONS,POSION,LSFOR )
 362 +     &                  NIONS,POSION,LSFOR,SD_ROT,SD_ROT_Z,SD_ROT_X)
 363        USE prec
 364        IMPLICIT REAL(q) (A-H,O-Z)
 365
 366 -      LOGICAL LLONG,LSDYN,LSFOR
 367 +      LOGICAL LLONG,LSDYN,LSFOR,SD_ROT
 368 +      REAL(q) SD_ROT_Z,SD_ROT_X
 369        DIMENSION A(3,3)
 370        DIMENSION POSION(3,NIONS)
 371        DIMENSION LSFOR (3,NIONS)
 372        DIMENSION NITYP(NTYP)
 373        CHARACTER*40 FORM
 374        CHARACTER*40 SZNAM
 375 +      REAL(q),PARAMETER :: PI=3.1415926536_q
 376
 377  !-----direct lattice
 378        WRITE(IU,'(A40)') SZNAM
 379 @@ -562,7 +584,14 @@
 380        WRITE(IU,FORM) (A(1,I)/SCALE,A(2,I)/SCALE,A(3,I)/SCALE,I=1,3)
 381
 382        WRITE(IU,'(20I4)') (NITYP(NT),NT=1,NTYP)
 383 -      IF (LSDYN) WRITE(13,'(A18)') 'Selective dynamics'
 384 +      IF (LSDYN) THEN
 385 +         IF (SD_ROT) THEN
 386 +            WRITE(13,'(A30)') 'Transformed selective dynamics'
 387 +            WRITE(13,'(2F)') SD_ROT_Z*180.0/PI,SD_ROT_X*180.0/PI
 388 +         ELSE
 389 +            WRITE(13,'(A18)') 'Selective dynamics'
 390 +         ENDIF
 391 +      ENDIF
 392        WRITE(IU,'(A6)')'Direct'
 393
 394        IF (LSDYN) THEN
 395 diff -Nur vasp.4.6/poscar.inc vasp.4.6-ct/poscar.inc
 396 --- vasp.4.6/poscar.inc 2009-07-22 15:05:24.076290013 +0200
 397 +++ vasp.4.6-ct/poscar.inc      2009-09-18 08:01:29.234012116 +0200
 398 @@ -14,6 +14,9 @@
 399          INTEGER NIONS                 ! actual number of ions
 400          INTEGER NIONP                 ! actual number of ions inc. empty spheres
 401          LOGICAL LSDYN                 ! selective dynamics (yes/ no)
 402 +        LOGICAL SD_ROT                ! rotated selective dynamics (yes/ no)
 403 +        REAL(q) SD_ROT_Z              ! constraints rotation (z-axis, 1st rot)
 404 +        REAL(q) SD_ROT_X              ! constraints rotation (x-axis, 2nd rot)
 405          LOGICAL LDIRCO                ! positions in direct/recproc. lattice
 406          REAL(q), POINTER :: POSION(:,:)  ! positions usually same as DYN%POSION
 407          LOGICAL,POINTER ::  LSFOR(:,:) ! selective dynamics